REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dym_1_H DATA FIRST_RESID 23 DATA SEQUENCE SMDDLLIRRL TDRNDKEAHL NELF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.598 174.600 -0.003 0.000 1.055 23 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 23 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 24 M N 2.774 122.372 119.600 -0.003 0.000 2.159 24 M HA 0.117 4.597 4.480 -0.000 0.000 0.263 24 M C 0.983 177.281 176.300 -0.003 0.000 1.063 24 M CA 2.300 57.599 55.300 -0.003 0.000 1.110 24 M CB -0.705 31.893 32.600 -0.003 0.000 1.374 24 M HN 0.292 nan 8.290 nan 0.000 0.411 25 D N 0.185 120.583 120.400 -0.003 0.000 2.178 25 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 25 D C 1.536 177.834 176.300 -0.003 0.000 0.974 25 D CA 1.204 55.203 54.000 -0.003 0.000 0.841 25 D CB -0.301 40.498 40.800 -0.002 0.000 0.953 25 D HN 0.400 nan 8.370 nan 0.000 0.478 26 D N 0.017 120.415 120.400 -0.003 0.000 2.117 26 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 26 D C 2.119 178.416 176.300 -0.004 0.000 0.982 26 D CA 0.303 54.301 54.000 -0.003 0.000 0.828 26 D CB -0.279 40.519 40.800 -0.003 0.000 0.967 26 D HN 0.217 nan 8.370 nan 0.000 0.464 27 L N 0.194 121.415 121.223 -0.004 0.000 2.056 27 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 27 L C 2.175 179.042 176.870 -0.005 0.000 1.078 27 L CA 0.890 55.727 54.840 -0.004 0.000 0.749 27 L CB -0.085 41.971 42.059 -0.004 0.000 0.901 27 L HN 0.003 nan 8.230 nan 0.000 0.433 28 L N -0.282 120.938 121.223 -0.004 0.000 2.027 28 L HA -0.244 4.096 4.340 -0.000 0.000 0.206 28 L C 2.572 179.439 176.870 -0.005 0.000 1.074 28 L CA 1.479 56.316 54.840 -0.005 0.000 0.745 28 L CB -0.531 41.526 42.059 -0.004 0.000 0.898 28 L HN 0.286 nan 8.230 nan 0.000 0.433 29 I N -0.358 120.209 120.570 -0.004 0.000 2.286 29 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 29 I C 2.854 178.968 176.117 -0.005 0.000 1.115 29 I CA 1.167 62.465 61.300 -0.004 0.000 1.392 29 I CB -0.287 37.711 38.000 -0.003 0.000 1.065 29 I HN 0.263 nan 8.210 nan 0.000 0.418 30 R N 1.183 121.680 120.500 -0.005 0.000 2.062 30 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 30 R C 2.503 178.799 176.300 -0.007 0.000 1.136 30 R CA 1.490 57.587 56.100 -0.006 0.000 0.948 30 R CB -0.102 30.195 30.300 -0.006 0.000 0.845 30 R HN 0.207 nan 8.270 nan 0.000 0.430 31 R N 0.118 120.613 120.500 -0.007 0.000 2.092 31 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 31 R C 2.402 178.696 176.300 -0.009 0.000 1.119 31 R CA 1.420 57.515 56.100 -0.008 0.000 0.970 31 R CB -0.347 29.949 30.300 -0.008 0.000 0.864 31 R HN 0.274 nan 8.270 nan 0.000 0.440 32 L N -0.087 121.131 121.223 -0.007 0.000 2.093 32 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 32 L C 2.262 179.128 176.870 -0.007 0.000 1.085 32 L CA 1.286 56.122 54.840 -0.007 0.000 0.755 32 L CB -0.533 41.523 42.059 -0.006 0.000 0.904 32 L HN 0.219 nan 8.230 nan 0.000 0.435 33 T N -1.272 113.279 114.554 -0.007 0.000 2.746 33 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 33 T C 1.472 176.168 174.700 -0.008 0.000 1.039 33 T CA 1.779 63.876 62.100 -0.006 0.000 1.142 33 T CB -0.234 68.631 68.868 -0.005 0.000 0.866 33 T HN 0.352 nan 8.240 nan 0.000 0.444 34 D N 0.384 120.779 120.400 -0.010 0.000 2.144 34 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 34 D C 2.326 178.618 176.300 -0.014 0.000 0.978 34 D CA 0.659 54.651 54.000 -0.013 0.000 0.833 34 D CB 0.039 40.830 40.800 -0.015 0.000 0.961 34 D HN 0.185 nan 8.370 nan 0.000 0.470 35 R N 0.142 120.635 120.500 -0.012 0.000 2.073 35 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 35 R C 1.586 177.879 176.300 -0.012 0.000 1.134 35 R CA 1.458 57.550 56.100 -0.013 0.000 0.952 35 R CB -0.164 30.129 30.300 -0.012 0.000 0.850 35 R HN 0.167 nan 8.270 nan 0.000 0.433 36 N N 1.076 119.770 118.700 -0.010 0.000 2.244 36 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 36 N C 1.173 176.682 175.510 -0.001 0.000 1.016 36 N CA 1.343 54.388 53.050 -0.007 0.000 0.866 36 N CB -0.414 38.069 38.487 -0.006 0.000 0.980 36 N HN 0.278 nan 8.380 nan 0.000 0.430 37 D N 0.781 121.181 120.400 -0.000 0.000 2.117 37 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 37 D C 1.767 178.076 176.300 0.015 0.000 0.987 37 D CA 1.036 55.040 54.000 0.007 0.000 0.829 37 D CB -0.034 40.763 40.800 -0.005 0.000 0.961 37 D HN 0.259 nan 8.370 nan 0.000 0.460 38 K N 0.471 120.870 120.400 -0.002 0.000 2.057 38 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 38 K C 1.946 178.558 176.600 0.021 0.000 1.049 38 K CA 0.908 57.194 56.287 -0.000 0.000 0.931 38 K CB 0.022 32.512 32.500 -0.016 0.000 0.714 38 K HN 0.152 nan 8.250 nan 0.000 0.440 39 E N -0.320 119.879 120.200 -0.002 0.000 2.427 39 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 39 E C 1.420 178.001 176.600 -0.031 0.000 1.028 39 E CA 0.473 56.856 56.400 -0.028 0.000 0.864 39 E CB 0.274 29.950 29.700 -0.041 0.000 0.813 39 E HN 0.316 nan 8.360 nan 0.000 0.514 40 A N 0.351 123.177 122.820 0.009 0.000 2.115 40 A HA -0.010 4.310 4.320 -0.000 0.000 0.211 40 A C 0.657 178.274 177.584 0.055 0.000 1.169 40 A CA -0.097 51.950 52.037 0.015 0.000 0.787 40 A CB -0.184 18.831 19.000 0.024 0.000 0.858 40 A HN 0.191 nan 8.150 nan 0.000 0.474 41 H N 0.065 119.123 119.070 -0.019 0.000 3.094 41 H HA 0.181 4.737 4.556 0.000 0.000 0.320 41 H C 0.673 176.011 175.328 0.017 0.000 1.000 41 H CA 0.919 56.967 56.048 -0.000 0.000 1.413 41 H CB -0.174 29.587 29.762 -0.001 0.000 1.405 41 H HN 0.306 nan 8.280 nan 0.000 0.586 42 L N 2.697 123.685 121.223 -0.392 0.000 4.040 42 L HA -0.408 3.932 4.340 -0.000 0.000 0.410 42 L C 1.343 178.225 176.870 0.020 0.000 1.187 42 L CA 0.889 55.593 54.840 -0.227 0.000 0.956 42 L CB -1.833 40.095 42.059 -0.219 0.000 2.022 42 L HN 0.782 nan 8.230 nan 0.000 0.897 43 N N 0.516 119.226 118.700 0.018 0.000 2.443 43 N HA -0.200 4.540 4.740 -0.000 0.000 0.184 43 N C 1.522 177.116 175.510 0.139 0.000 1.037 43 N CA 1.275 54.377 53.050 0.085 0.000 0.896 43 N CB -0.145 38.360 38.487 0.030 0.000 0.959 43 N HN 0.705 nan 8.380 nan 0.000 0.442 44 E N 1.115 121.358 120.200 0.072 0.000 2.268 44 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 44 E C 1.429 178.053 176.600 0.040 0.000 0.995 44 E CA 0.721 57.148 56.400 0.046 0.000 0.836 44 E CB -0.402 29.303 29.700 0.008 0.000 0.763 44 E HN 0.547 nan 8.360 nan 0.000 0.491 45 L N -0.359 120.910 121.223 0.077 0.000 2.599 45 L HA 0.220 4.560 4.340 -0.000 0.000 0.230 45 L C 0.554 177.250 176.870 -0.289 0.000 1.141 45 L CA 0.180 54.974 54.840 -0.077 0.000 0.877 45 L CB -0.180 41.836 42.059 -0.073 0.000 1.009 45 L HN -0.055 nan 8.230 nan 0.000 0.447 46 F N 0.000 119.936 119.950 -0.024 0.000 2.286 46 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 46 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 46 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 46 F HN 0.000 nan 8.300 nan 0.000 0.574